4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
[CAS# 2621928-55-8]

Identification

• Classification: Biochemical >> Inhibitor >> G protein coupled receptor(GPCR & G Protein)
• Name: 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
• Synonyms: MRTX1133
• Molecular Formula: C₃₃H₃₁F₃N₆O₂
• Molecular Weight: 600.63
• CAS Registry Number: 2621928-55-8
• SMILES: C#CC1=C(C=CC2=CC(=CC(=C21)C3=NC=C4C(=C3F)N=C(N=C4N5CC6CCC(C5)N6)OC[C@@]78CCCN7C[C@@H](C8)F)O)F

Properties

• Density: 1.5±0.1 g/cm³ Calc.^*
• Index of refraction: 1.72 (Calc.)^*

^* Calculated using Advanced Chemistry Development (ACD/Labs) Software.

Safety Data

• Hazard Symbols: GHS07 Warning
• Risk Statements: H315-H319-H335
• Safety Statements: P261-P305+P351+P338-P302+P352

Discovery and Applications

The compound 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is a complex organic molecule that appears to be a novel compound with potential pharmacological properties. The structure suggests that this compound may belong to a class of molecules with multiple heterocyclic rings, fluorine substitution, and functional groups such as ethynyl, methoxy, and alcohol groups.

Based on the structure of the compound, it is possible to infer that it may have potential biological or medicinal applications. The presence of fluorine atoms, for instance, is a common feature in drug discovery, as fluorine can enhance the stability and bioavailability of molecules. Additionally, the inclusion of functional groups such as alcohols, methoxy groups, and heterocycles, which are often involved in the modulation of biological activities, suggests that the compound could interact with key enzymes, receptors, or other biomolecules.

The bicyclic structure (3,8-diazabicyclo[3.2.1]octane) incorporated into the molecule hints at a potential mechanism for interaction with biological systems, possibly related to neurotransmitter or enzyme modulation. Similarly, the presence of pyrimidine and pyrrolizine ring systems further suggests possible biological activity that could be explored in drug development, particularly in areas such as neuropharmacology or oncology.

Given the structural complexity of the compound, it could potentially be explored in the context of drug discovery, targeting specific receptors, enzymes, or pathways implicated in disease states. However, due to its complexity and the need for rigorous in vitro and in vivo testing, the exact applications of this compound remain speculative at this stage without further research.

In summary, while the exact application of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is not yet fully established, its structural complexity suggests that it could be a candidate for further research in pharmacology or drug development, particularly in targeting specific biological systems. Further studies are needed to evaluate its pharmacological effects, safety, and potential therapeutic applications.

References

2022. Efficacy of a Small-Molecule Inhibitor of KrasG12D in Immunocompetent Models of Pancreatic Cancer. Cancer Discovery, 13(2).
DOI: 10.1158/2159-8290.cd-22-1066

2023. A Small Molecule with Big Impact: MRTX1133 Targets the KRASG12D Mutation in Pancreatic Cancer. Clinical Cancer Research, 29(20).
DOI: 10.1158/1078-0432.ccr-23-2098

2024. Targeting BCL2 with Venetoclax Enhances the Efficacy of the KRASG12D Inhibitor MRTX1133 in Pancreatic Cancer. Cancer Research, 84(16).
DOI: 10.1158/0008-5472.can-23-3574